Rb5(TiS3)2

Alexandria ALEX

Alex-ID: agm005648078 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(TiS3)2

Alex-ID

agm005648078

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

916.37

Å³

Cell a

7.7406

Cell b

7.7406

Cell c

17.2434

α angle

80.05

β angle

80.05

γ angle

64.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(TiS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.6650

eV/atom

Corrected total energy

-134.0756

Raw total energy

-126.1141

Electronic Structure

Indirect band gap

0.7611

Direct band gap

0.7970

DOS at Fermi level

-0.4502

Total magnetisation

2.0001

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

Rb5(TiS3)2

Computed at

2023-06-20 23:52:34.616144

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648078).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648078
data_agm005648078
_cell_length_a     7.74058
_cell_length_b     7.74058
_cell_length_c     17.24345
_cell_angle_alpha  80.05188
_cell_angle_beta   80.05188
_cell_angle_gamma  64.98063
_cell_volume       916.37434
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.68223 0.20523 0.99798 1.00000
  Rb2 Rb 0.79477 0.31777 0.50202 1.00000
  Rb3 Rb 0.31777 0.79477 0.00202 1.00000
  Rb4 Rb 0.20523 0.68223 0.49798 1.00000
  Rb5 Rb 0.75082 0.93347 0.72221 1.00000
  Rb6 Rb 0.06653 0.24918 0.77779 1.00000
  Rb7 Rb 0.24918 0.06653 0.27779 1.00000
  Rb8 Rb 0.93347 0.75082 0.22221 1.00000
  Rb9 Rb 0.37175 0.62825 0.75000 1.00000
  Rb10 Rb 0.62825 0.37175 0.25000 1.00000
  Ti1 Ti 0.36688 0.08860 0.57103 1.00000
  Ti2 Ti 0.91140 0.63312 0.92897 1.00000
  Ti3 Ti 0.63312 0.91140 0.42897 1.00000
  Ti4 Ti 0.08860 0.36688 0.07103 1.00000
  S1 S 0.11610 0.01471 0.62555 1.00000
  S2 S 0.98529 0.88390 0.87445 1.00000
  S3 S 0.88390 0.98529 0.37445 1.00000
  S4 S 0.01471 0.11610 0.12555 1.00000
  S5 S 0.40147 0.30086 0.63721 1.00000
  S6 S 0.69914 0.59853 0.86279 1.00000
  S7 S 0.59853 0.69914 0.36279 1.00000
  S8 S 0.30086 0.40147 0.13721 1.00000
  S9 S 0.64792 0.80123 0.56473 1.00000
  S10 S 0.19877 0.35208 0.93527 1.00000
  S11 S 0.35208 0.19877 0.43527 1.00000
  S12 S 0.80123 0.64792 0.06473 1.00000

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